1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea

C15H18N2O3S2 — CID 110749043

IUPAC1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)N(C)CCc2cccs2)cc1
InChIInChI=1S/C15H18N2O3S2/c1-12-5-7-14(8-6-12)22(19,20)16-15(18)17(2)10-9-13-4-3-11-21-13/h3-8,11H,9-10H2,1-2H3,(H,16,18)
InChIKeyVZNFKCOIHFBCKP-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.63
Rot. Bonds5

About 1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea

1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea (PubChem CID 110749043) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea
PubChem CID110749043
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)N(C)CCc2cccs2)cc1
InChIInChI=1S/C15H18N2O3S2/c1-12-5-7-14(8-6-12)22(19,20)16-15(18)17(2)10-9-13-4-3-11-21-13/h3-8,11H,9-10H2,1-2H3,(H,16,18)
InChIKeyVZNFKCOIHFBCKP-UHFFFAOYSA-N
XLogP2.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(4-methylphenyl)sulfonyl-1-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 110747663
(2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79486957
(2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487158
2-amino-N-methyl-2-(4-methylphenyl)-N-(2-thiophen-2-ylethyl)acetamide
CID 106151574
1-methyl-3-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-1-(2-thiophen-2-ylethyl)urea
CID 75422929
2-chloro-N-[methyl(2-thiophen-2-ylethyl)carbamoyl]propanamide
CID 79487982
N-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl]-5-thiophen-2-ylpentanamide
CID 110415330
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8939256
N,4-dimethyl-N-[2-oxo-2-[2-(4-thiophen-2-ylbutanoyl)hydrazinyl]ethyl]benzenesulfonamide
CID 9474767
methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate
CID 110733429
4-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]pentanoic acid
CID 79487438
(2R)-4-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 114005739

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea (CID 110749043) is 1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea is Cc1ccc(S(=O)(=O)NC(=O)N(C)CCc2cccs2)cc1.
What is the InChIKey of 1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea?
The InChIKey is VZNFKCOIHFBCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-12-5-7-14(8-6-12)22(19,20)16-15(18)17(2)10-9-13-4-3-11-21-13/h3-8,11H,9-10H2,1-2H3,(H,16,18).
What are the key properties of 1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea?
1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea has a molecular weight of 338.45 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylphenyl)sulfonyl-1-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 110749043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).